Publication details for Dr Basile CurchodMignolet, Benoit, Curchod, Basile F. E. & Martínez, Todd J. (2016). Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses. The Journal of Chemical Physics 145(19): 191104.
- Publication type: Journal Article
- ISSN/ISBN: 0021-9606 (print), 1089-7690 (electronic)
- DOI: 10.1063/1.4967761
- Further publication details on publisher web site
- Durham Research Online (DRO) - may include full text
Author(s) from Durham
Attoscience is an emerging field where attosecond pulses or few cycle IR pulses are used to pump and probe the correlated electron-nuclear motion of molecules. We present the trajectory-guided eXternal Field Ab Initio Multiple Spawning (XFAIMS) method that models such experiments “on-the-fly,” from laser pulse excitation to fragmentation or nonadiabatic relaxation to the ground electronic state. For the photoexcitation of the LiH molecule, we show that XFAIMS gives results in close agreement with numerically exact quantum dynamics simulations, both for atto- and femtosecond laser pulses. We then show the ability of XFAIMS to model the dynamics in polyatomic molecules by studying the effect of nuclear motion on the photoexcitation of a sulfine (H2CSO).